20,20-dimethyl-29-phenyl-7-oxa-14,29-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),21(33),22(30),23,25,27,31-pentadecaene

C39H27BN2O — CID 170544129

About 20,20-dimethyl-29-phenyl-7-oxa-14,29-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),21(33),22(30),23,25,27,31-pentadecaene

20,20-dimethyl-29-phenyl-7-oxa-14,29-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),21(33),22(30),23,25,27,31-pentadecaene (PubChem CID 170544129) has the molecular formula C39H27BN2O and a molecular weight of 550.47 g/mol. Its IUPAC name is 20,20-dimethyl-29-phenyl-7-oxa-14,29-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),21(33),22(30),23,25,27,31-pentadecaene.

Molecular Properties

• Compound Name: 20,20-dimethyl-29-phenyl-7-oxa-14,29-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),21(33),22(30),23,25,27,31-pentadecaene
• PubChem CID: 170544129
• Molecular Formula: C39H27BN2O
• Molecular Weight: 550.47 g/mol
• Exact Mass: 550.22
• IUPAC Name: 20,20-dimethyl-29-phenyl-7-oxa-14,29-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),21(33),22(30),23,25,27,31-pentadecaene
• SMILES: CC1(C)c2cccc3c2B(c2cccc4c2N3c2ccccc2O4)c2ccc3c(c21)c1ccccc1n3-c1ccccc1
• InChI: InChI=1S/C39H27BN2O/c1-39(2)26-15-10-19-32-37(26)40(28-16-11-21-34-38(28)42(32)30-18-8-9-20-33(30)43-34)27-22-23-31-35(36(27)39)25-14-6-7-17-29(25)41(31)24-12-4-3-5-13-24/h3-23H,1-2H3
• InChIKey: TVMPHSGYZITONG-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.47
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20,20-dimethyl-29-phenyl-7-oxa-14,29-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),21(33),22(30),23,25,27,31-pentadecaene?

The IUPAC name of 20,20-dimethyl-29-phenyl-7-oxa-14,29-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),21(33),22(30),23,25,27,31-pentadecaene (CID 170544129) is 20,20-dimethyl-29-phenyl-7-oxa-14,29-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),21(33),22(30),23,25,27,31-pentadecaene.

What is the SMILES notation for 20,20-dimethyl-29-phenyl-7-oxa-14,29-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),21(33),22(30),23,25,27,31-pentadecaene?

The canonical SMILES for 20,20-dimethyl-29-phenyl-7-oxa-14,29-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),21(33),22(30),23,25,27,31-pentadecaene is CC1(C)c2cccc3c2B(c2cccc4c2N3c2ccccc2O4)c2ccc3c(c21)c1ccccc1n3-c1ccccc1.

What is the InChIKey of 20,20-dimethyl-29-phenyl-7-oxa-14,29-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),21(33),22(30),23,25,27,31-pentadecaene?

The InChIKey is TVMPHSGYZITONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27BN2O/c1-39(2)26-15-10-19-32-37(26)40(28-16-11-21-34-38(28)42(32)30-18-8-9-20-33(30)43-34)27-22-23-31-35(36(27)39)25-14-6-7-17-29(25)41(31)24-12-4-3-5-13-24/h3-23H,1-2H3.

What are the key properties of 20,20-dimethyl-29-phenyl-7-oxa-14,29-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),21(33),22(30),23,25,27,31-pentadecaene?

20,20-dimethyl-29-phenyl-7-oxa-14,29-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),21(33),22(30),23,25,27,31-pentadecaene has a molecular weight of 550.47 g/mol, XLogP of 7.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20,20-dimethyl-29-phenyl-7-oxa-14,29-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),21(33),22(30),23,25,27,31-pentadecaene is sourced from PubChem (CID 170544129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).